4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

C40H37F6N3O6S2 — CID 118539920

IUPAC4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/C=C/c3ccc(N(C)C)cc3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H37N3.2CHF3O3S/c1-26-27(2)33-21-24-40-23-20-29-11-6-8-14-34(29)38(40)37(33)36-32(26)22-25-41-31(13-9-15-35(36)41)12-7-5-10-28-16-18-30(19-17-28)39(3)4;2*2-1(3,4)8(5,6)7/h5-20,23H,21-22,24-25H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyKGWPCPUTXODRHD-UHFFFAOYSA-L
MW833.87 g/mol
LogP7.37
Rot. Bonds4

About 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 118539920) has the molecular formula C40H37F6N3O6S2 and a molecular weight of 833.87 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
PubChem CID118539920
Molecular FormulaC40H37F6N3O6S2
Molecular Weight833.87 g/mol
Exact Mass833.20
IUPAC Name4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/C=C/c3ccc(N(C)C)cc3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H37N3.2CHF3O3S/c1-26-27(2)33-21-24-40-23-20-29-11-6-8-14-34(29)38(40)37(33)36-32(26)22-25-41-31(13-9-15-35(36)41)12-7-5-10-28-16-18-30(19-17-28)39(3)4;2*2-1(3,4)8(5,6)7/h5-20,23H,21-22,24-25H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyKGWPCPUTXODRHD-UHFFFAOYSA-L
XLogP7.37
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.87
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 118539920) is 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/C=C/c3ccc(N(C)C)cc3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The InChIKey is KGWPCPUTXODRHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H37N3.2CHF3O3S/c1-26-27(2)33-21-24-40-23-20-29-11-6-8-14-34(29)38(40)37(33)36-32(26)22-25-41-31(13-9-15-35(36)41)12-7-5-10-28-16-18-30(19-17-28)39(3)4;2*2-1(3,4)8(5,6)7/h5-20,23H,21-22,24-25H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 833.87 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).